69933632
  -OEChem-04262405322D

 55 58  0     0  0  0  0  0  0999 V2000
   12.3739   -3.5272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766   -0.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    2.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2687   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    2.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847   -2.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8092   -0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905   -2.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
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  7 20  1  0  0  0  0
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  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 21  1  0  0  0  0
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 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
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 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
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 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69933632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7hniY39vfIFACgAyZjZACCiCkxJ6AJ2CA+7piPLuLF+9uHPCru0Bva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chlorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chlorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chlorophenyl)-[7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN4O3/c1-28-20-14-19-18(13-21(20)30-9-3-6-27-7-10-29-11-8-27)22(25-15-24-19)26-17-5-2-4-16(23)12-17/h2,4-5,12-15H,3,6-11H2,1H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VSXSFJNZEWFVCZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
428.1615184

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
428.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=CC=C3)Cl)OCCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=CC=C3)Cl)OCCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.1615184

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
17  18  8
17  20  8
17  22  8
19  21  8
20  21  8
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  20  8
7  24  8
8  22  8
8  24  8

$$$$